MMsINC Database Search


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MMsINC code: MMs01126995

Type: Neutral
Formula: C₂₀H₂₉NO₄S

SMILES:

S1CC(N(C(=O)c2ccccc2OC)C1CC(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C20H29NO4S/c1-13(2)10-18-21(16(12-26-18)20(23)25-11-14(3)4)19(22)15-8-6-7-9-17(15)24-5/h6-9,13-14,16,18H,10-12H2,1-5H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.142 kcal/mol

Physical Properties
Molecular Weight: 379.521 g/mol	logS: -5.19519	SlogP: 3.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0901844	Sterimol/B1: 2.43322	Sterimol/B2: 3.00524	Sterimol/B3: 4.89282
Sterimol/B4: 8.97398	Sterimol/L: 16.6237

Surface and Volume Properties
Accessible surface: 643.429	Positive charged surface: 456.58	Negative charged surface: 186.849	Volume: 369.5
Hydrophobic surface: 496.598	Hydrophilic surface: 146.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.